4-bromo-2-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N-methylbenzene-1,2-diamine

C11H14BrFN2O2S — CID 116735561

IUPAC4-bromo-2-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N-methylbenzene-1,2-diamine
SMILESCN(c1cc(Br)c(F)cc1N)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H14BrFN2O2S/c1-15(7-2-3-18(16,17)6-7)11-4-8(12)9(13)5-10(11)14/h4-5,7H,2-3,6,14H2,1H3
InChIKeyOWUKTNLBRYNXJY-UHFFFAOYSA-N
MW337.21 g/mol
LogP1.79
Rot. Bonds2

About 4-bromo-2-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N-methylbenzene-1,2-diamine

4-bromo-2-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N-methylbenzene-1,2-diamine (PubChem CID 116735561) has the molecular formula C11H14BrFN2O2S and a molecular weight of 337.21 g/mol. Its IUPAC name is 4-bromo-2-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N-methylbenzene-1,2-diamine
PubChem CID116735561
Molecular FormulaC11H14BrFN2O2S
Molecular Weight337.21 g/mol
Exact Mass335.99
IUPAC Name4-bromo-2-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N-methylbenzene-1,2-diamine
SMILESCN(c1cc(Br)c(F)cc1N)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H14BrFN2O2S/c1-15(7-2-3-18(16,17)6-7)11-4-8(12)9(13)5-10(11)14/h4-5,7H,2-3,6,14H2,1H3
InChIKeyOWUKTNLBRYNXJY-UHFFFAOYSA-N
XLogP1.79
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
CID 63599419
1-N-(1,1-dioxothiolan-3-yl)-1-N,4-dimethylbenzene-1,2-diamine
CID 43648562
1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 43648523
4-bromo-5-fluoro-2-N-methyl-2-N-(3-methylcyclohexyl)benzene-1,2-diamine
CID 116735634
N-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 82794465
N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 78935007
6-amino-7-[(1,1-dioxothiolan-3-yl)-methylamino]-3,4-dihydro-1H-quinolin-2-one
CID 43648549
2-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-fluorobenzoic acid
CID 83215739
N-[4-(2-aminopropyl)-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63794309
ethyl 4-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]benzoate
CID 82777787
4-bromo-2-N-(cyclopropylmethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine
CID 116735579
1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-fluorophenyl]ethanone
CID 43648808

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N-methylbenzene-1,2-diamine (CID 116735561) is 4-bromo-2-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N-methylbenzene-1,2-diamine is CN(c1cc(Br)c(F)cc1N)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-bromo-2-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N-methylbenzene-1,2-diamine?
The InChIKey is OWUKTNLBRYNXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2O2S/c1-15(7-2-3-18(16,17)6-7)11-4-8(12)9(13)5-10(11)14/h4-5,7H,2-3,6,14H2,1H3.
What are the key properties of 4-bromo-2-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N-methylbenzene-1,2-diamine?
4-bromo-2-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N-methylbenzene-1,2-diamine has a molecular weight of 337.21 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 116735561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).